| Metadata-Version: |
2.1 |
| Name: |
mddatasetbuilder |
| Version: |
1.3.8 |
| Summary: |
A script to generate molecular dynamics (MD) datasets for machine learning from given LAMMPS trajectories automatically. |
| Author-Email: |
Jinzhe Zeng <jinzhe.zeng[at]rutgers.edu> |
| Project-Url: |
homepage, https://github.com/tongzhugroup/mddatasetbuilder |
| Project-Url: |
documentation, https://mddatasetbuilder.njzjz.win/ |
| Project-Url: |
repository, https://github.com/tongzhugroup/mddatasetbuilder |
| License: |
GNU LESSER GENERAL PUBLIC LICENSE
Version 3, 29 June 2007
Copyright (C) 2007 Free Software Foundation, Inc. <https://fsf.org/>
Everyone is permitted to copy and distribute verbatim copies
of this license document, but changing it is not allowed.
This version of the GNU Lesser General Public License incorporates
the terms and conditions of version 3 of the GNU General Public
License, supplemented by the additional permissions listed below.
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|
| Keywords: |
dataset,molecular dynamics |
| Classifier: |
Natural Language :: English |
| Classifier: |
Operating System :: POSIX :: Linux |
| Classifier: |
Operating System :: Microsoft :: Windows |
| Classifier: |
Programming Language :: Python :: 3.7 |
| Classifier: |
Programming Language :: Python :: 3.8 |
| Classifier: |
Programming Language :: Python :: 3.9 |
| Classifier: |
Programming Language :: Python :: 3.10 |
| Classifier: |
Programming Language :: Python :: 3.11 |
| Classifier: |
Topic :: Scientific/Engineering :: Chemistry |
| Classifier: |
Topic :: Software Development :: Libraries :: Python Modules |
| Classifier: |
Topic :: Software Development :: Version Control :: Git |
| Requires-Python: |
>=3.7 |
| Requires-Dist: |
numpy |
| Requires-Dist: |
scikit-learn |
| Requires-Dist: |
ase |
| Requires-Dist: |
gaussianrunner (>=1.0.20) |
| Requires-Dist: |
tqdm (>=4.9.0) |
| Requires-Dist: |
coloredlogs |
| Requires-Dist: |
lz4 |
| Requires-Dist: |
dpdata (>=0.1.2) |
| Requires-Dist: |
openbabel-wheel (>=3.1.0.0) |
| Requires-Dist: |
requests; extra == "test" |
| Requires-Dist: |
pytest-sugar; extra == "test" |
| Requires-Dist: |
pytest-cov (<4); extra == "test" |
| Requires-Dist: |
cython; extra == "test" |
| Requires-Dist: |
fakegaussian (>=0.0.3); extra == "test" |
| Provides-Extra: |
test |
| Description-Content-Type: |
text/markdown |
| License-File: |
LICENSE |